6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline

C15H22ClN — CID 82119587

IUPAC6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline
SMILESCCc1cc2c(nc1Cl)CCC(C(C)(C)C)C2
InChIInChI=1S/C15H22ClN/c1-5-10-8-11-9-12(15(2,3)4)6-7-13(11)17-14(10)16/h8,12H,5-7,9H2,1-4H3
InChIKeyBTRUSMJAYYJXLN-UHFFFAOYSA-N
MW251.80 g/mol
LogP4.45
Rot. Bonds1

About 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline

6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline (PubChem CID 82119587) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline
PubChem CID82119587
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline
SMILESCCc1cc2c(nc1Cl)CCC(C(C)(C)C)C2
InChIInChI=1S/C15H22ClN/c1-5-10-8-11-9-12(15(2,3)4)6-7-13(11)17-14(10)16/h8,12H,5-7,9H2,1-4H3
InChIKeyBTRUSMJAYYJXLN-UHFFFAOYSA-N
XLogP4.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline (CID 82119587) is 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline is CCc1cc2c(nc1Cl)CCC(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline?
The InChIKey is BTRUSMJAYYJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-5-10-8-11-9-12(15(2,3)4)6-7-13(11)17-14(10)16/h8,12H,5-7,9H2,1-4H3.
What are the key properties of 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline?
6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline has a molecular weight of 251.80 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-chloro-3-ethyl-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 82119587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).